2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid

C18H20O4 — CID 170442880

IUPAC2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H20O4/c1-14(16(19)20)17(21)22-18(11-6-3-7-12-18)13-10-15-8-4-2-5-9-15/h2,4-5,8-9,14H,3,6-7,11-12H2,1H3,(H,19,20)
InChIKeyUUGQKQITEKZFHY-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.00
Rot. Bonds3

About 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid

2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid (PubChem CID 170442880) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
PubChem CID170442880
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H20O4/c1-14(16(19)20)17(21)22-18(11-6-3-7-12-18)13-10-15-8-4-2-5-9-15/h2,4-5,8-9,14H,3,6-7,11-12H2,1H3,(H,19,20)
InChIKeyUUGQKQITEKZFHY-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid (CID 170442880) is 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid is CC(C(=O)O)C(=O)OC1(C#Cc2ccccc2)CCCCC1.
What is the InChIKey of 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid?
The InChIKey is UUGQKQITEKZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-14(16(19)20)17(21)22-18(11-6-3-7-12-18)13-10-15-8-4-2-5-9-15/h2,4-5,8-9,14H,3,6-7,11-12H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid?
2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 170442880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).